5-Chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23-dimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triaconta-16,29-diene-2,9,12,19,22,25-hexone
| Internal ID | 742f6861-00f7-4774-a287-9aa8536d2363 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23-dimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triaconta-16,29-diene-2,9,12,19,22,25-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33ClN8O10/c1-11-21(40)32-14(6-12(25)7-27-32)22(41)31-13(4-3-5-26-31)19(38)30-24(2,10-34)23(42)43-9-16(36)33-17(20(39)29-11)18(37)15(35)8-28-33/h5,8,11-15,17-18,27,34-35,37H,3-4,6-7,9-10H2,1-2H3,(H,29,39)(H,30,38) |
| InChI Key | QJFRZMZUUGXTJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H33ClN8O10 |
| Molecular Weight | 629.00 g/mol |
| Exact Mass | 628.2008170 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -4.48 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23-dimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triaconta-16,29-diene-2,9,12,19,22,25-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/fda98ac0-8415-11ee-9234-aff4d033db10.jpg "2D Structure of 5-Chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23-dimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triaconta-16,29-diene-2,9,12,19,22,25-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7148 | 71.48% |
| Caco-2 | - | 0.8621 | 86.21% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5246 | 52.46% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8138 | 81.38% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9427 | 94.27% |
| P-glycoprotein inhibitior | + | 0.6460 | 64.60% |
| P-glycoprotein substrate | + | 0.7033 | 70.33% |
| CYP3A4 substrate | + | 0.7142 | 71.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8474 | 84.74% |
| CYP3A4 inhibition | - | 0.9037 | 90.37% |
| CYP2C9 inhibition | - | 0.7581 | 75.81% |
| CYP2C19 inhibition | - | 0.6570 | 65.70% |
| CYP2D6 inhibition | - | 0.8659 | 86.59% |
| CYP1A2 inhibition | - | 0.7843 | 78.43% |
| CYP2C8 inhibition | + | 0.6173 | 61.73% |
| CYP inhibitory promiscuity | - | 0.9350 | 93.50% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4558 | 45.58% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9330 | 93.30% |
| Skin irritation | - | 0.7619 | 76.19% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | + | 0.5652 | 56.52% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5342 | 53.42% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6176 | 61.76% |
| skin sensitisation | - | 0.8181 | 81.81% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7372 | 73.72% |
| Acute Oral Toxicity (c) | III | 0.5787 | 57.87% |
| Estrogen receptor binding | + | 0.7125 | 71.25% |
| Androgen receptor binding | + | 0.6976 | 69.76% |
| Thyroid receptor binding | + | 0.5716 | 57.16% |
| Glucocorticoid receptor binding | + | 0.5894 | 58.94% |
| Aromatase binding | + | 0.6385 | 63.85% |
| PPAR gamma | + | 0.6170 | 61.70% |
| Honey bee toxicity | - | 0.7461 | 74.61% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4871 | 48.71% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.94% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.56% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.37% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.62% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.49% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.36% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.45% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.74% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162862106 |
| LOTUS | LTS0135977 |
| wikiData | Q104195884 |